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PUBCHEM-ZINC06080060

 MMsINC code: MMs03532692
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)C2(CC2)c2ccccc2)CO)cc1
InChI:   InChI=1/C23H27N3O4/c27-16-20(25-22(29)23(10-11-23)17-4-2-1-3-5-17)21(28)24-18-6-8-19(9-7-18)26-12-14-30-15-13-26/h1-9,20,27H,10-16H2,(H,24,28)(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.90676  SlogP: 1.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037892  Sterimol/B1: 2.53444  Sterimol/B2: 3.23307  Sterimol/B3: 3.93599
  Sterimol/B4: 9.59441  Sterimol/L: 19.0485 
 
 Surface and Volume Properties
  Accessible surface: 702.265  Positive charged surface: 475.618  Negative charged surface: 226.647  Volume: 398.5
  Hydrophobic surface: 540.133  Hydrophilic surface: 162.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.